title: Catch bond-like kinetics of helix cracking: network analysis by molecular dynamics and milestoning.
abstract: The first events of unfolding of secondary structure under load are considered with Molecular Dynamics simulations and Milestoning analysis of a long helix (126 amino acids). The Mean First Passage Time is a non-monotonic function of the applied load with a maximum of 3.6 ns at about 20 pN. Network analysis of the reaction space illustrates the opening and closing of an off-pathway trap that slows unfolding at intermediate load levels. It is illustrated that the nature of the reaction networks changes as a function of load, demonstrating that the process is far from one-dimensional.
authors.affiliation: Department of Mechanical Engineering, University of Texas at Austin, Austin, Texas 78712, USA.
authors.forename: Steven M
authors.initials: SM
authors.lastname: Kreuzer
authors.forename: Tess J
authors.initials: TJ
authors.lastname: Moon
authors.forename: Ron
authors.initials: R
authors.lastname: Elber
mesh_terms: D000595:Amino Acid Sequence; D000596:Amino Acids / Q000737:chemistry; D007700:Kinetics; D056004:Molecular Dynamics Simulation; D008969:Molecular Sequence Data; D017433:Protein Structure, Secondary; D058767:Protein Unfolding; D024723:Ventricular Myosins / Q000737:chemistry*
chemical_list: D000596:Amino Acids; D024723:Ventricular Myosins